acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)

C227H380O56 — CID 160651766

About acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)

acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) (PubChem CID 160651766) has the molecular formula C227H380O56 and a molecular weight of 4005.48 g/mol. Its IUPAC name is acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)
• PubChem CID: 160651766
• Molecular Formula: C227H380O56
• Molecular Weight: 4005.48 g/mol
• Exact Mass: 4002.69
• IUPAC Name: acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)
• SMILES: CC(=O)O.CC(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)CC(=O)O.CCC(C)(C)C(=O)OC(C)CC(=O)O.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC1(OC(=O)C(C)(C)CC)C=CCCC1.CCC1(OC(=O)C(C)(C)CC)C=CCCC1.CCC1(OC(=O)C(C)(C)CC)C=CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/6C14H20O4.2C14H26O2.3C14H24O2.C13H24O2.2C12H22O2.2C10H18O4.2C6H12O2.2C2H4O2/c6*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;5*1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;2*1-5-10(3,4)9(13)14-7(2)6-8(11)12;2*1-4-6(2,3)5(7)8;2*1-2(3)4/h6*7-11H,4-6H2,1-3H3;2*5-11H2,1-4H3;3*8,10H,5-7,9,11H2,1-4H3;5-10H2,1-4H3;2*10H,4-9H2,1-3H3;2*7H,5-6H2,1-4H3,(H,11,12);2*4H2,1-3H3,(H,7,8);2*1H3,(H,3,4)
• InChIKey: JQSSHXWFCDGREA-UHFFFAOYSA-N
• XLogP: 48.36
• TPSA: 802.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 50
• Rotatable Bonds: 62
• Heavy Atoms: 283
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4005.48
LogP ≤ 5	48.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)?

The IUPAC name of acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) (CID 160651766) is acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate).

What is the SMILES notation for acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)?

The canonical SMILES for acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) is CC(=O)O.CC(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)CC(=O)O.CCC(C)(C)C(=O)OC(C)CC(=O)O.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC1(OC(=O)C(C)(C)CC)C=CCCC1.CCC1(OC(=O)C(C)(C)CC)C=CCCC1.CCC1(OC(=O)C(C)(C)CC)C=CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)?

The InChIKey is JQSSHXWFCDGREA-UHFFFAOYSA-N. The full InChI is InChI=1S/6C14H20O4.2C14H26O2.3C14H24O2.C13H24O2.2C12H22O2.2C10H18O4.2C6H12O2.2C2H4O2/c6*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;5*1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;2*1-5-10(3,4)9(13)14-7(2)6-8(11)12;2*1-4-6(2,3)5(7)8;2*1-2(3)4/h6*7-11H,4-6H2,1-3H3;2*5-11H2,1-4H3;3*8,10H,5-7,9,11H2,1-4H3;5-10H2,1-4H3;2*10H,4-9H2,1-3H3;2*7H,5-6H2,1-4H3,(H,11,12);2*4H2,1-3H3,(H,7,8);2*1H3,(H,3,4).

What are the key properties of acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)?

acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) has a molecular weight of 4005.48 g/mol, XLogP of 48.36, 62 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);bis(3-(2,2-dimethylbutanoyloxy)butanoic acid);tris((1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate);bis((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;hexakis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) is sourced from PubChem (CID 160651766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).